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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nanosecond isomers and the evolution of collectivity in stable, even- A Hg isotopes

Isomeric states and associated collective structures have been studied up to high spin in 198,200,202 Hg using multinucleon transfer reactions and the Gammasphere array. A coupled rotational band, with possible four-quasiparticle character, is established in 198 Hg. Sequences built on two-quasiparticle, positive- and negative-parity levels are assigned to 202 Hg. New isomers in 202 Hg with I π = (7 – ) and (9 – ), and T 1/2 = 10.4(4) ns and 1.4(3) ns, respectively, have been identified. A half-life of 1.0(3) ns is established for the I π = 12 + state in 200 Hg. B(E2) values deduced from isomeric transitions in Hg isotopes indicate that, while collectivity near the ground state gradually diminishes from N = 112 to N = 124, it is found to increase for the 12 + and 9 – states up to N = 118, followed by a reduction for higher neutron numbers. Calculations using the ultimate cranker code provide insight into the variation of deformation with spin and allow for an understanding of observed band crossings. As a result, the evolution of collectivity with spin, and along the isotopic chain, is described.

190 ≤ A ≤ 219↗
DOE OSTI2021

Possible quenching of static neutron pairing near the N=98 deformed shell gap: Rotational structures in 160,161 Gd

A 160 Gd beam was accelerated to an energy of 1000 MeV and, separately, bombarded thick targets of 154 Sm and 164 Dy in order to observe neutron-rich, rare-earth nuclei via deep-inelastic collision processes. Gammasphere was utilized to observe g-ray emissions. Here, many new states and transitions were observed in 160 Gd as a result of so-called "unsafe" Coulomb excitation. The ground-state band in 160 Gd has been extended to I π = 20 + and a rotational band based on the K π = 4 + state, previously associated with a hexadecapole vibration, was observed up to 18 + . The quasiparticle configuration of the K π = 4 + band has been determined, and its unusual alignment behavior may result from a possible quenching of static neutron pairing. In addition, the band based on the [523]5/2 quasineutron orbital in 161 Gd was extended from 11/2 – to 33/2 – , and also displays the same unusual alignment behavior.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

First high-resolution γ-ray spectroscopy of 41 Si

The first high-resolution in-beam γ -ray spectroscopy is reported for the neutron-rich nucleus 41 Si, a tenant of the N = 28 island of inversion. Excited states were populated in the direct one-proton removal reaction from 42 P projectiles and pn removal from 43 P. Seven γ-ray transitions were observed, only one of which had been reported previously in the literature. Furthermore, this makes 41 Si the most neutron-rich odd-even N = 27 isotone with high-resolution excited-state information. For the one-proton removal, the measured partial cross-section distribution to all observed bound final states is contrasted with results from direct one-proton removal calculations that combine eikonal reaction dynamics with SDPF-MU shell-model spectroscopic factors and assume various possible initial states for the poorly known 42 P projectile. Rather distinct calculated cross-section distributions emerge that, in comparison to the new data, imply that the initial state in 42 P is most likely 3 – or 2 – rather than 1 – or 0 – , the predicted shell-model ground state of 42 P. It is further shown that the level scheme from the novel VS-IMSRG calculation closely agrees with the one of SDPF-MU, the most successful phenomenological shell-model effective interaction in describing the much discussed neighboring isotope 42 Si, perhaps cross-validating these complementary approaches on the quest to model rapid shell evolution away from the valley of β stability.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Energy cost of localization of relational quantum information

Entanglement of spatially separated quantum states is usually defined with respect to a reference frame provided by some external observer. Thus, if one wishes to localize the quantum information within a spatially separated entangled state, one must enact an entanglement extraction protocol also defined with respect to that external frame. Entanglement extraction for Gaussian ground states in such an external frame construction has been shown to require a minimum energy and is hence an interesting process for gravitational physics, where examinations of localization vs energy cost have a long history. General covariance, however, precludes dependence on external frames. In order to enact an extraction protocol in a generally covariant theory, dependence on the external reference frame must first be removed and the states made relational. Here, we examine the implementation of an extraction protocol for Gaussian states, whose center of mass and relational degrees of freedom are entangled, in a relational toy model where translation invariance stands in for full diffeomorphism invariance. Constructing fully relational states and the corresponding extraction/localization can, in principle, be done in two ways. External frame position information can be removed through 𝐺-twirling over translations or one can spontaneously break the translation symmetry via the gradient of an auxiliary field, or 𝑍-model. We determine the energetics of quantum information localization after the states have been made fully relational via both the 𝐺-twirl and 𝑍-model. We also show one can obtain the 𝐺-twirl construction from a 𝑍-model as a limit of positive operator valued measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

High-Precision Spectroscopy of 20 O Benchmarking Ab Initio Calculations in Light Nuclei

The excited states of unstable 20 O were investigated via γ-ray spectroscopy following the 19 O(d, p) ⁢20 O reaction at 8 A⁢ MeV. By exploiting the Doppler shift attenuation method, the lifetimes of the $2^+_2$ and $3^+_1$ states were firmly established. From the γ-ray branching and E⁢2/M⁢1 mixing ratios for transitions deexciting the $2^+_2$ and $3^+_1$ states, the B⁡(E⁢2) and B⁡(M⁢1) were determined. Various chiral effective field theory Hamiltonians, describing the nuclear properties beyond ground states, along with a standard USDB interaction, were compared with the experimentally obtained data. Such a comparison for a large set of γ-ray transition probabilities with the valence space in medium similarity renormalization group ab initio calculations was performed for the first time in a nucleus far from stability. It was shown that the ab initio approaches using chiral effective field theory forces are challenged by detailed high-precision spectroscopic properties of nuclei. Finally, the reduced transition probabilities were found to be a very constraining test of the performance of the ab initio models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Integer versus half-integer spin on an approximate honeycomb lattice

Recent interest in honeycomb lattice materials has focused on their potential to host quantum spin liquid (QSL) states. Variations in bond angles and spin allow a range of interesting behaviors on this lattice, from the predicted QSL ground state of the Kitaev model to exotic magnetic orders. Here we report the physical properties of two compounds with rare earths on an approximate honeycomb lattice. Here, the isostructural compounds Nd 2 S 5 Sn (J = 9/2) and Pr 2 S 5 Sn (J = 4) permit a direct comparison of half-integer versus integer spins on this lattice. We find strikingly different magnetic properties for the two compounds. Nd 2 S 5 Sn orders antiferromagnetically at T N ≈ 2.5 K and undergoes several magnetic transitions to other ordered states under applied field. Pr 2 S 5 Sn displays no magnetic ordering transition above T = 0.41 K, and may be proximate to a spin liquid state.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multiple Slater Determinants and Strong Spin-Fluctuations as Key Ingredients of the Electronic Structure of Electron- and Hole-Doped Pb 10− x Cu x (PO 4 ) 6 O

LK-99, with chemical formula Pb 10−x Cu x (PO 4 ) 6 O, was recently reported to be a room-temperature superconductor. While this claim has met with little support in a flurry of ensuing work, a variety of calculations (mostly based on density-functional theory) have demonstrated that the system possesses some unusual characteristics in the electronic structure, in particular flat bands. We have established previously that within DFT, the system is insulating with many characteristics resembling the classic cuprates, provided the structure is not constrained to the P3(143) symmetry nominally assigned to it. Here we describe the basic electronic structure of LK-99 within self-consistent many-body perturbative approach, quasiparticle self-consistent GW (QSGW) approximation and their diagrammatic extensions. QSGW predicts that pristine LK-99 is indeed a Mott/charge transfer insulator, with a bandgap gap in excess of 3 eV, whether or not constrained to the P3(143) symmetry. When Pb 9 Cu(PO 4 ) 6 O is hole-doped, the valence bands modify only slightly, and a hole pocket appears. However, two solutions emerge: a high-moment solution with the Cu local moment aligned parallel to neighbors, and a low-moment solution with Cu aligned antiparallel to its environment. In the electron-doped case the conduction band structure changes significantly: states of mostly Pb character merge with the formerly dispersionless Cu d state, and high-spin and low spin solutions once again appear. Thus we conclude that with suitable doping, the ground state of the system is not adequately described by a band picture, and that strong correlations are likely. Irrespective of whether this system class hosts superconductivity or not, the transition of Pb 10 (PO 4 ) 6 O from being a band insulator to Pb 9 Cu(PO 4 ) 6 O, a Mott insulator, and multi-determinantal nature of doped Mott physics make this an extremely interesting case-study for strongly correlated many-body physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Characterizing the Excited States and Electronic Absorption Spectra of Small Alkylperoxy (RO 2 •) and Hydroperoxy (•QOOH) Radicals

Organic peroxy (ROO•) and hydroperoxy (•QOOH) radicals are key reactive intermediates that are formed via the oxidation of volatile organic compounds during combustion or in the Earth’s atmosphere. Their primary fate is continued unimolecular decay or bimolecular chemistry, the relative branching for which is heavily structure- and temperature-dependent. This article outlines a combined single- and multi-reference quantum chemical study to characterize the near-UV accessible electronically excited states of the prototypical ROO• and •QOOH intermediates, tert-butyl peroxy and hydroperoxy-tert-butyl radicals—the ground-state chemistries of which have been well studied both experimentally and computationally. Additionally, we simulate the electronic absorption profiles of these ROO• and •QOOH intermediates with a variety of multi- and single-reference methods. The results show an interesting conformer dependence on the electronically excited-state character and electronic absorption maxima of •QOOH. The results show promise for electronic absorption spectroscopy to be used as a selected probe for determining •QOOH conformers. Additionally, electronic absorption may contribute to the daytime removal of long-lived •QOOH intermediates formed in the troposphere. We expect that our studies will motivate experiments on the electronic absorption spectra of experimentally achievable ROO• and •QOOH.

excited states↗
DOE OSTI2026

Improving the Precision of First-Principles Calculation of Parton Physics from Lattice Quantum Chromodynamics

Large momentum effective theory (LaMET) provides a general framework for computing the multi-dimensional partonic structure of the proton from first principles using lattice quantum chromodynamics (QCD). In this effective field theory approach, LaMET predicts parton distributions through a power expansion and perturbative matching of a class of Euclidean observables—quasi-distributions—evaluated at large proton momenta. Recent advances in lattice renormalization, such as the hybrid scheme with leading renormalon resummation, together with improved matching kernel that incorporates higher-loop corrections and resummations, have enhanced both the perturbative and power accuracy of LaMET, enabling a reliable quantification of theoretical uncertainties. Moreover, the Coulomb-gauge correlator approach further simplifies lattice analyses and improves the precision of transverse-momentum-dependent structures, particularly in the non-perturbative region. State-of-the-art LaMET calculations have already yielded certain parton observables with important phenomenological impact. In addition, the recently proposed kinematically enhanced lattice interpolation operators promise access to unprecedented proton momenta with greatly improved signal-to-noise ratios, which will extend the range of LaMET prediction and further suppress the power corrections. The remaining challenges, such as controlling excited-state contamination in lattice matrix elements and extracting gluonic distributions, are expected to benefit from emerging lattice techniques for ground-state isolation and noise reduction. Thus, lattice QCD studies of parton physics have entered an exciting stage of precision control and systematic improvement, which will have a broader impact for nuclear and particle experiments.

Zhao, Yong [Argonne National Laboratory (ANL), Arg↗
NASA NTRS1981

The formation of emission lines in quasars and Seyfert nuclei

The photoionization and heating throughout a quasar emission-line cloud optically thick at the Lyman edge are calculated. Photoionization and collisional ionization from excited states of hydrogen are included, which maintain a substantial electron fraction after the exhaustion of Lyman continuum photons halts ground-state photoionization. Observed values are explained for Ly-alpha/H-beta, H-alpha/H-beta, P-alpha/H-alpha, He I 5876/H-beta, O I 8446/H-alpha, and Mg II 2798/H-beta. The dependence of line strengths on physical conditions is discussed, and plotting Fe II/4570/H-beta versus Balmer continuum/H-beta is suggested. Other observations are also suggested, and the degree of asymmetry is given between the forward and backward emission of lines from a finite slab to make possible the use of comparative line profile studies to elucidate cloud kinematics.

Kwan, J.↗
NASA NTRS1992

Near-infrared oxygen airglow from the Venus nightside

Groundbased imaging and spectroscopic observations of Venus reveal intense near-infrared oxygen airglow emission from the upper atmosphere and provide new constraints on the oxygen photochemistry and dynamics near the mesopause (approximately 100 km). Atomic oxygen is produced by the Photolysis of CO2 on the dayside of Venus. These atoms are transported by the general circulation, and eventually recombine to form molecular oxygen. Because this recombination reaction is exothermic, many of these molecules are created in an excited state known as O2(delta-1). The airglow is produced as these molecules emit a photon and return to their ground state. New imaging and spectroscopic observations acquired during the summer and fall of 1991 show unexpected spatial and temporal variations in the O2(delta-1) airglow. The implications of these observations for the composition and general circulation of the upper venusian atmosphere are not yet understood but they provide important new constraints on comprehensive dynamical and chemical models of the upper mesosphere and lower thermosphere of Venus.

Crisp, D.↗
NASA NTRS1994

A Comparison of Density Functional Theory with Ab initio Approaches for Systems Involving First Transition Row Metals

Density functional theory (DFT) is found to give a better description of the geometries and vibrational frequencies of FeL and FeL(sup +) systems than second order Moller Plesset perturbation theory (MP2). Namely, the DFT correctly predicts the shift in the CO vibrational frequency between free CO and the Sigma(sup -) state of FeCO and yields a good result for the Fe-C distance in the quartet states of FeCH4(+) 4 These are properties where the MP2 results are unsatisfactory. Thus DFT appears to be an excellent approach for optimizing the geometries and computing the zero-point energies of systems containing first transition row atoms. Because the DFT approach is biased in favor of the 3d(exp 7) occupation, whereas the more traditional approaches are biased in favor of the 3d(exp 6) occupation, differences are found in the relative ordering of states. It is shown that if the dissociation is computed to the most appropriate atomic asymptote and corrected to the ground state asymptote using the experimental separations, the DFT results are in good agreement with high levels of theory. The energetics at the DFT level are much superior to the MP2 and in most cases in good agreement with high levels of theory.

Ricca, Alessandra↗
NASA NTRS2016

Millimetre Wave Rotational Spectrum of Glycolic Acid

The pure rotational spectrum of glycolic acid, CH2OHCOOH, was studied in the region 115-318 GHz. For the most stable SSC conformer, transitions in all vibrational states up to 400 cm(exp -1) have been measured and their analysis is reported. The data sets for the ground state, v21 = 1, and v21 = 2 have been considerably extended. Immediately higher in vibrational energy are two triads of interacting vibrational states and their rotational transitions have been assigned and successfully fitted with coupled Hamiltonians accounting for Fermi and Coriolis resonances. The derived energy level spacings establish that the vibrational frequency of the v21 mode is close to 100 cm(exp -1). The existence of the less stable AAT conformer in the near 50 C sample used in our experiment was also confirmed and additional transitions have been measured.

Rotational Spectrum↗
NASA NTRS1999

Estimates of Long Term Surface Soil Moisture in the Midwestern U.S. Derived from Satellite Microwave Observations

Soil moisture is a key component of the water and energy balances of the Earth's surface, and has been identified as a parameter of significant potential for improving the accuracy of large-scale land surface-atmosphere interaction models. However, soil moisture is often somewhat difficult to measure accurately in both space and time, especially at large spatial scales. Soil moisture is highly variable, and while point measurements are typically quite accurate, subsequent areal averaging of these measurements often leads to large errors. Since remotely sensed land surface observations are already a spatially averaged or areally integrated value, they are a logical input parameter to regional or larger scale land process models. A database of long-term soil moisture was compared to satellite microwave observations over test sites in the Midwestern United States. Ground measurements of average volumetric surface soil moisture in the top ten cm were made bimonthly at 19 locations throughout the state of Illinois. Nighttime microwave brightness temperatures were observed at a frequency of 6.6 GHz, by the Scanning Multichannel Microwave Radiometer (SMMR), onboard the Nimbus 7 satellite. The life of the SMMR instrument spanned from Nov. 1978 to Aug. 1987. At 6.6 GHz, the instrument provided a spatial resolution of approximately 150 km, and a temporal frequency over the test area of about 3 nighttime orbits per week. Vegetation radiative transfer characteristics, such as the canopy transmissivity, were estimated from vegetation indices such as the Normalized Difference Vegetation Index (NDVI) and the 37 GHz Microwave Polarization Difference Index (MPDI). Because the time of satellite coverage does not always coincide with the ground measurements of soil moisture, the existing ground data were used to calibrate a water balance for the top IO cm surface layer in order to interpolate daily surface moisture values. Such a climate-based approach is often more appropriate for estimating large-area average soil moisture because meteorological data are generally more spatially representative than isolated point measurements of soil moisture, Passive microwave remote sensing presents the greatest potential for providing regular spatially representative estimates of surface soil moisture at global scales. Real time estimates should improve weather and climate modelling efforts, while the development of historical data sets will provide necessary information for simulation and validation of long-term climate and global change studies.

Owe, M.↗
DOE OSTI2021

Spectroscopy and electronic structure of the low-energy states of ThN

The electronic spectrum of ThN over the range 19,600–21,200 cm -1 is remarkably congested, showing at least twenty vibronic bands originating from the ground state zero-point level. Rotationally resolved spectra for eleven of these bands have been examined to probe the underlying reasons for the dense manifold of states. Dispersed fluorescence spectra and fluorescence decay lifetimes were measured to provide addition insights. Our experimental measurements were complemented by electronic structure calculations for the low-energy doublet and quartet states. The ab initio calculations yielded a density of excited states that was consistent with the congested spectrum. These states were derived from the formal configurations Th 3+ (6d)N 3- , Th 2+ (7s 2 )N 2- (2p 5 ) and Th 2+ (7s6d)N 2 -(2p 5 ). The calculations indicated that the rotational and vibrational constants would be characteristic of the electronic configurations. This prediction was not borne out by the experimental data, suggesting that the full range of inter-configurational state interactions were not captured by the computational model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Competing antiferromagnetic-ferromagnetic states in a d 7 Kitaev honeycomb magnet

The Kitaev model is a rare example of an analytically solvable and physically instantiable Hamiltonian yielding a topological quantum spin liquid ground state. Here we report signatures of Kitaev spin liquid physics in the honeycomb magnet Li 3 Co 2 SbO 6 , built of high-spin d 7 (Co 2+ ) ions, in contrast to the more typical low-spin d 5 electron configurations in the presence of large spin-orbit coupling. Neutron powder diffraction measurements, heat capacity, and magnetization studies support the development of a long-range antiferromagnetic order space group of C C 2/m, below T N = 11K at μ 0 H = 0T. The magnetic entropy recovered between T = 2 and 50 K is estimated to be 0.6Rln2, in good agreement with the value expected for systems close to a Kitaev quantum spin liquid state. The temperature-dependent magnetic order parameter demonstrates a β value of 0.19(3), consistent with XY anisotropy and in-plane ordering, with Ising-like interactions between layers. Further, we observe a spin-flop-driven crossover to ferromagnetic order with space group of C2/m under an applied magnetic field of μ 0 H ≈ 0.7T at T = 2K. Magnetic structure analysis demonstrates these magnetic states are competing at finite applied magnetic fields even below the spin-flop transition. Both the d 7 compass model, a quantitative comparison of the specific heat of Li 3 Co 2 SbO 6 , and related honeycomb cobaltates to the anisotropic Kitaev model further support proximity to a Kitaev spin liquid state. Furthermore, this material demonstrates the rich playground of high-spin d 7 systems for spin liquid candidates and complements known d 5 Ir- and Ru-based materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Stability of the particle-hole Pfaffian state and the 5 2 -fractional quantum Hall effect

Here we present a method for the exact construction of the fully particle-hole symmetric Pfaffian (PH-Pfaffian) ground state and its charged excitations on a sphere. We adopt the Moore-Read state, but with a nonholomorphic pairing component as in previous studies, and project it to the lowest Landau level. We study the energetics as well as other properties of these states and find that in a pure system interacting with the Coulomb forces the PH-Pfaffian cannot compete with either the Moore-Read state or its particle-hole conjugate, the anti-Pfaffian state, as an explanation for the 5/2 effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts

The design of selective and active C–H activation catalysts for direct methane-to-methanol conversion is challenging. Bioinspired complexes that form high-valent metal–oxo intermediates capable of hydrogen abstraction and rebound hydroxylation are promising candidates. This promise has made them a target for computational high-throughput screening, typically simplified through the use of linear free energy relationships (LFERs). However, their mid-row transition-metal centers have numerous accessible spin and oxidation states that increase the combinatorial scale of design efforts. Here, we carry out a computational design screen of over 2500 mid-row 3d transition-metal complexes with four metals in numerous spin and oxidation states. We demonstrate the importance of spin/oxidation state in dictating design principles, limiting the generalization of strategies derived for widely studied high-spin Fe(II) catalysts to other metals or spin/oxidation states. Combined assessment of the effect of ligand-field tuning on reaction step energetics and on the identity of the ground state allows us to propose refined design strategies for spin-allowed methane-to-methanol catalysis. We observe weak coupling of energetics and design principles between reaction steps (e.g., oxo formation vs methanol release), meaning that LFERs do not generalize across our larger catalyst set. To rationalize relative reactivity in known catalysts, we instead compute independent reaction energies and propose strategies for further improvements in catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗